methyl 6-[4-[4-bromo-8-(4-cyanophenyl)quinolin-3-yl]piperazin-1-yl]pyridine-3-carboxylate

C27H22BrN5O2 — CID 118407538

IUPACmethyl 6-[4-[4-bromo-8-(4-cyanophenyl)quinolin-3-yl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(N2CCN(c3cnc4c(-c5ccc(C#N)cc5)cccc4c3Br)CC2)nc1
InChIInChI=1S/C27H22BrN5O2/c1-35-27(34)20-9-10-24(30-16-20)33-13-11-32(12-14-33)23-17-31-26-21(3-2-4-22(26)25(23)28)19-7-5-18(15-29)6-8-19/h2-10,16-17H,11-14H2,1H3
InChIKeyIEEGNKHWINMIRP-UHFFFAOYSA-N
MW528.41 g/mol
LogP5.04
Rot. Bonds4

About methyl 6-[4-[4-bromo-8-(4-cyanophenyl)quinolin-3-yl]piperazin-1-yl]pyridine-3-carboxylate

methyl 6-[4-[4-bromo-8-(4-cyanophenyl)quinolin-3-yl]piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 118407538) has the molecular formula C27H22BrN5O2 and a molecular weight of 528.41 g/mol. Its IUPAC name is methyl 6-[4-[4-bromo-8-(4-cyanophenyl)quinolin-3-yl]piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[4-[4-bromo-8-(4-cyanophenyl)quinolin-3-yl]piperazin-1-yl]pyridine-3-carboxylate
PubChem CID118407538
Molecular FormulaC27H22BrN5O2
Molecular Weight528.41 g/mol
Exact Mass527.10
IUPAC Namemethyl 6-[4-[4-bromo-8-(4-cyanophenyl)quinolin-3-yl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(N2CCN(c3cnc4c(-c5ccc(C#N)cc5)cccc4c3Br)CC2)nc1
InChIInChI=1S/C27H22BrN5O2/c1-35-27(34)20-9-10-24(30-16-20)33-13-11-32(12-14-33)23-17-31-26-21(3-2-4-22(26)25(23)28)19-7-5-18(15-29)6-8-19/h2-10,16-17H,11-14H2,1H3
InChIKeyIEEGNKHWINMIRP-UHFFFAOYSA-N
XLogP5.04
TPSA82.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.41
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[4-[4-bromo-8-(4-cyanophenyl)quinolin-3-yl]piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[4-[4-bromo-8-(4-cyanophenyl)quinolin-3-yl]piperazin-1-yl]pyridine-3-carboxylate (CID 118407538) is methyl 6-[4-[4-bromo-8-(4-cyanophenyl)quinolin-3-yl]piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[4-[4-bromo-8-(4-cyanophenyl)quinolin-3-yl]piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[4-[4-bromo-8-(4-cyanophenyl)quinolin-3-yl]piperazin-1-yl]pyridine-3-carboxylate is COC(=O)c1ccc(N2CCN(c3cnc4c(-c5ccc(C#N)cc5)cccc4c3Br)CC2)nc1.
What is the InChIKey of methyl 6-[4-[4-bromo-8-(4-cyanophenyl)quinolin-3-yl]piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is IEEGNKHWINMIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22BrN5O2/c1-35-27(34)20-9-10-24(30-16-20)33-13-11-32(12-14-33)23-17-31-26-21(3-2-4-22(26)25(23)28)19-7-5-18(15-29)6-8-19/h2-10,16-17H,11-14H2,1H3.
What are the key properties of methyl 6-[4-[4-bromo-8-(4-cyanophenyl)quinolin-3-yl]piperazin-1-yl]pyridine-3-carboxylate?
methyl 6-[4-[4-bromo-8-(4-cyanophenyl)quinolin-3-yl]piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 528.41 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[4-[4-bromo-8-(4-cyanophenyl)quinolin-3-yl]piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 118407538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).